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Intrinsic band gap shift in Ti silicalites modified by V ion implantation: Ab initio and density functional theory study
Author(s) -
Zhanpeisov Nurbosyn U.,
Kanazawa Yukiya,
Yamashita Hiromi,
Anpo Masakazu
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10729
Subject(s) - density functional theory , ab initio , ion , absorption (acoustics) , quantum chemical , band gap , materials science , ab initio quantum chemistry methods , computational chemistry , wavelength , quantum , chemical physics , molecular physics , chemistry , crystallography , optoelectronics , physics , molecule , quantum mechanics , organic chemistry , composite material
Ab initio and density functional theory quantum chemical calculations show that both the tetrahedrally coordinated V ions and highly dispersed titanium oxide species in the V ion‐implanted Ti silicalites have the tendency to locate in next‐neighboring positions via the formation of a Ti–O–V linkage. The latter was found to play an important role in modifying the electronic nature of the Ti silicalite photocatalysts to enable the absorption band to shift to longer wavelength regions. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004